(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 1f28e092-9836-4732-90fb-938a051ba094
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(CCC1C(=C)C2C(O1)CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)COC8C(C(C(C(O8)CO)O)O)O
• SMILES (Isomeric): C[C@@H](CCC1C(=C)[C@H]2[C@@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-43,46-56H,2,5-18H2,1,3-4H3/t19-,21+,22-,23+,24-,25-,26?,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/m0/s1
• InChI Key: FLKZJQKVEIOPTI-LOKFHRJVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₈
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.48751551 g/mol
• Topological Polar Surface Area (TPSA): 287.00 Ų
• XlogP: 0.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.48%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.85%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.40%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.53%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.47%	96.21%
CHEMBL237	P41145	Kappa opioid receptor	91.76%	98.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.39%	98.05%
CHEMBL4581	P52732	Kinesin-like protein 1	91.21%	93.18%
CHEMBL226	P30542	Adenosine A1 receptor	89.56%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	89.22%	97.79%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.69%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.60%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.74%	89.05%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.45%	97.29%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.41%	95.58%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.89%	92.86%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.54%	94.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.70%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	82.50%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.47%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.20%	82.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.06%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.51%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	80.11%	100.00%

Plants that contains it

• Anemarrhena asphodeloides

Cross-Links

• PubChem: 101672281
• LOTUS: LTS0181489
• wikiData: Q104997202